Crystal construction and molecular recognition for [Cr(CO)6]

Abstract

The molecular organization in crystals of the prototypical organometallic molecule [Cr(CO)₆] has been investigated by means of packing-potential-energy calculations and computer graphics analysis. The atom–atom pairwise-potential-energy method has been used to study the interaction energy between molecular pairs and the molecular self-recognition process which leads to crystal construction. Alternative crystal structures have been generated and compared with the experimentally observed structure in terms of packing cohesion.